Fluorine in PDB 5nqe: Human PARP14 (ARTD8), Catalytic Fragment in Complex with An N-Aryl Piperazine Inhibitor

All present enzymatic activity of Human PARP14 (ARTD8), Catalytic Fragment in Complex with An N-Aryl Piperazine Inhibitor:
2.4.2.30;

The structure of Human PARP14 (ARTD8), Catalytic Fragment in Complex with An N-Aryl Piperazine Inhibitor, PDB code: 5nqe was solved by T.Karlberg, A.G.Thorsell, H.Schuler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.18 / 2.71
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	83.430, 90.360, 80.070, 90.00, 116.42, 90.00
R / Rfree (%)	22.7 / 25.8

The binding sites of Fluorine atom in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with An N-Aryl Piperazine Inhibitor (pdb code 5nqe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with An N-Aryl Piperazine Inhibitor, PDB code: 5nqe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with An N-Aryl Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human PARP14 (ARTD8), Catalytic Fragment in Complex with An N-Aryl Piperazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:74.9 occ:1.00 FBA A:94Z1901 0.0 74.9 1.0 CAZ A:94Z1901 1.2 74.0 1.0 CAY A:94Z1901 2.2 73.1 1.0 CAH A:94Z1901 2.3 73.2 1.0 O A:GLY1751 2.8 70.5 1.0 O A:THR1774 3.1 32.8 1.0 C A:GLY1751 3.2 70.7 1.0 CA A:GLY1751 3.3 61.8 1.0 C A:THR1774 3.5 32.8 1.0 CAX A:94Z1901 3.5 71.2 1.0 CAG A:94Z1901 3.6 71.4 1.0 N A:GLY1751 3.6 59.5 1.0 CG2 A:VAL1773 3.7 32.9 1.0 N A:THR1774 4.0 26.0 1.0 C A:VAL1773 4.0 31.4 1.0 CB A:VAL1773 4.1 33.0 1.0 CAW A:94Z1901 4.1 69.0 1.0 N A:ASP1775 4.1 31.8 1.0 CA A:THR1774 4.1 24.9 1.0 O A:VAL1773 4.1 31.9 1.0 CG2 A:VAL1784 4.2 33.9 1.0 O A:ASN1752 4.2 74.9 1.0 N A:ASN1752 4.3 70.9 1.0 CA A:ASP1775 4.4 34.3 1.0 CA A:VAL1773 4.7 28.4 1.0 C A:ASN1752 4.8 76.6 1.0 C A:HIS1750 4.9 59.3 1.0 CA A:ASN1752 4.9 72.7 1.0

Fluorine binding site 2 out of 2 in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with An N-Aryl Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human PARP14 (ARTD8), Catalytic Fragment in Complex with An N-Aryl Piperazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1901 b:77.7 occ:1.00 FBA B:94Z1901 0.0 77.7 1.0 CAZ B:94Z1901 1.2 76.6 1.0 O B:GLY1751 1.9 84.6 1.0 CAY B:94Z1901 2.2 75.6 1.0 CAH B:94Z1901 2.3 75.0 1.0 C B:GLY1751 2.9 83.8 1.0 O B:THR1774 2.9 39.0 1.0 CA B:GLY1751 3.4 71.9 1.0 N B:GLY1751 3.4 68.9 1.0 C B:THR1774 3.5 38.3 1.0 CAX B:94Z1901 3.5 73.2 1.0 CAG B:94Z1901 3.6 72.8 1.0 CA B:ASP1775 3.8 37.6 1.0 N B:ASP1775 3.8 35.2 1.0 N B:ASN1752 4.0 85.2 1.0 CAW B:94Z1901 4.1 70.4 1.0 CA B:THR1774 4.4 32.2 1.0 N B:THR1774 4.5 33.5 1.0 O B:ASN1752 4.5 93.1 1.0 CA B:ASN1752 4.6 88.6 1.0 C B:ASN1752 4.6 95.2 1.0 C B:HIS1750 4.7 67.3 1.0 CB B:ASP1775 4.7 39.7 1.0 CG2 B:VAL1773 4.7 40.9 1.0 C B:VAL1773 4.8 38.5 1.0 C B:ASP1775 4.9 42.0 1.0 CB B:VAL1773 4.9 41.0 1.0 O B:VAL1773 5.0 38.3 1.0 ND1 B:HIS1750 5.0 67.4 1.0

K.Upton, M.Meyers, A.G.Thorsell, T.Karlberg, J.Holechek, R.Lease, G.Schey, E.Wolf, A.Lucente, H.Schuler, D.Ferraris. Design and Synthesis of Potent Inhibitors of the Mono(Adp-Ribosyl)Transferase, PARP14. Bioorg. Med. Chem. Lett. V. 27 2907 2017.
ISSN: ESSN 1464-3405
PubMed: 28495083
DOI: 10.1016/J.BMCL.2017.04.089